(1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol

C29H28ClN5O — CID 126638626

IUPAC(1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol
SMILESO[C@@H]1C[C@@H](CCc2ccc3ccc(NCc4ccc(Cl)cc4)nc3c2)C[C@H]1n1ccc2cncnc21
InChIInChI=1S/C29H28ClN5O/c30-24-8-4-20(5-9-24)16-32-28-10-7-22-6-3-19(13-25(22)34-28)1-2-21-14-26(27(36)15-21)35-12-11-23-17-31-18-33-29(23)35/h3-13,17-18,21,26-27,36H,1-2,14-16H2,(H,32,34)/t21-,26+,27+/m0/s1
InChIKeyXRZRLKVYDMFRFG-GCCWUPBUSA-N
MW498.03 g/mol
LogP6.19
Rot. Bonds7

About (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol

(1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol (PubChem CID 126638626) has the molecular formula C29H28ClN5O and a molecular weight of 498.03 g/mol. Its IUPAC name is (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol
PubChem CID126638626
Molecular FormulaC29H28ClN5O
Molecular Weight498.03 g/mol
Exact Mass497.20
IUPAC Name(1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol
SMILESO[C@@H]1C[C@@H](CCc2ccc3ccc(NCc4ccc(Cl)cc4)nc3c2)C[C@H]1n1ccc2cncnc21
InChIInChI=1S/C29H28ClN5O/c30-24-8-4-20(5-9-24)16-32-28-10-7-22-6-3-19(13-25(22)34-28)1-2-21-14-26(27(36)15-21)35-12-11-23-17-31-18-33-29(23)35/h3-13,17-18,21,26-27,36H,1-2,14-16H2,(H,32,34)/t21-,26+,27+/m0/s1
InChIKeyXRZRLKVYDMFRFG-GCCWUPBUSA-N
XLogP6.19
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol (CID 126638626) is (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol is O[C@@H]1C[C@@H](CCc2ccc3ccc(NCc4ccc(Cl)cc4)nc3c2)C[C@H]1n1ccc2cncnc21.
What is the InChIKey of (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol?
The InChIKey is XRZRLKVYDMFRFG-GCCWUPBUSA-N. The full InChI is InChI=1S/C29H28ClN5O/c30-24-8-4-20(5-9-24)16-32-28-10-7-22-6-3-19(13-25(22)34-28)1-2-21-14-26(27(36)15-21)35-12-11-23-17-31-18-33-29(23)35/h3-13,17-18,21,26-27,36H,1-2,14-16H2,(H,32,34)/t21-,26+,27+/m0/s1.
What are the key properties of (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol?
(1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol has a molecular weight of 498.03 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-[2-[2-[(4-chlorophenyl)methylamino]quinolin-7-yl]ethyl]-2-pyrrolo[2,3-d]pyrimidin-7-ylcyclopentan-1-ol is sourced from PubChem (CID 126638626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).